2-(4-methylsulfanylbutylcarbamoyl)benzoic acid

C13H17NO3S — CID 113487285

IUPAC2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
SMILESCSCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHAIIBPJNEYRURF-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.26
Rot. Bonds7

About 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid

2-(4-methylsulfanylbutylcarbamoyl)benzoic acid (PubChem CID 113487285) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
PubChem CID113487285
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
SMILESCSCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHAIIBPJNEYRURF-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 3829688
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CID 175036056
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-amino-N-(3-methylsulfanylpropyl)benzamide;hydrochloride
CID 119944236
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-[2-(2-methylpropanoylamino)ethylcarbamoyl]benzoic acid
CID 60933200
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-bromo-N-(2-methylsulfanylethyl)benzamide
CID 51889373
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid?
The IUPAC name of 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid (CID 113487285) is 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid is CSCCCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid?
The InChIKey is HAIIBPJNEYRURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid?
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutylcarbamoyl)benzoic acid is sourced from PubChem (CID 113487285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).